(2E)-N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 864926
• Molecular Formular: C29H35N3O2S
• Molecular Mass: 489.6721
• Monoisotopic Mass: 489.24499838
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)/C=C/c3sccc3)ccc2)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C29H35N3O2S/c1-23-7-3-11-28(24(23)2)32-17-15-31(16-18-32)22-25-8-4-9-26(21-25)34-19-6-14-30-29(33)13-12-27-10-5-20-35-27/h3-5,7-13,20-21H,6,14-19,22H2,1-2H3,(H,30,33)/b13-12+
• InChIKey: ZYMPHCRBQHOVBK-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6624813
• LogD (pH = 7.4): 5.3770814
• Log P: 5.8761897
• Molar Refractivity: 147.26 cm^3
• Polarizability: 55.61545 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.91
• LOG S: -7.19
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10